Institute of Experimental Mineralogy
Russian Academy of Sciences
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142432, Chernogolovka, Moscow district
A.V. Chichagov +7(496)52-22320
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*** W W W - X R A Y P O L ***
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ROSENBERGITE
1, DN
AlF{F(0.5)[H(2)O](0.5)}(4).H(2)O
Tetragonal * P4/n Z = 2
R =0.0276 NR =316
27 .3 .1998
Ref.Str.:
Olmi F., Sabelli C., Trosti-ferroni R. (1993)
* Eur. J. Mineral., 5, 1167-1174
Reserv:
There are U(ij) in the article. D.T.N.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 7.715 alpha = 90.0
b = 7.715 beta = 90.0
c = 3.648 gamma = 90.0
Unit cell volume (cub. angs.) = 217.13
Molar volume ( cub.cm/mol.) = 65.39
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.25 0.25 0.1396 0.88 Al = 1.00
2 0.25 0.25 0.6384 1.98 F = 1.00
3 0.75 0.25 0.5 1.41 O = 1.00
4 0.4652 0.3484 0.1366 1.91 O = 0.5 , O = 0.0
5 0.655 0.283 0.379 3.0 H = 0.5 , H = 0.0
6 0.488 0.449 0.046 3.0 H = 0.5 , H = 0.0
7 0.56 0.315 0.258 3.0 H = 0.5 , H = 0.0
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.25 0.25 0.1396
2 2 0.25 0.25 0.6384
3 3 0.75 0.25 0.5
4 4 0.4652 0.3484 0.1366
5 5 0.655 0.283 0.379
6 6 0.488 0.449 0.046
7 7 0.56 0.315 0.258
8 1 0.75 0.75 0.8604
9 2 0.75 0.75 0.3616
10 3 0.25 0.75 0.5
11 4 0.5348 0.6516 0.8634
12 5 0.345 0.717 0.621
13 6 0.512 0.551 0.954
14 7 0.44 0.685 0.742
15 4 0.1516 0.4652 0.1366
16 4 0.0348 0.1516 0.1366
17 4 0.3484 0.0348 0.1366
18 5 0.217 0.655 0.379
19 5 0.845 0.217 0.379
20 5 0.283 0.845 0.379
21 6 0.051 0.488 0.046
22 6 0.012 0.051 0.046
23 6 0.449 0.012 0.046
24 7 0.185 0.56 0.258
25 7 0.94 0.185 0.258
26 7 0.315 0.94 0.258
27 4 0.8484 0.5348 0.8634
28 4 0.9652 0.8484 0.8634
29 4 0.6516 0.9652 0.8634
30 5 0.783 0.345 0.621
31 5 0.155 0.783 0.621
32 5 0.717 0.155 0.621
33 6 0.949 0.512 0.954
34 6 0.988 0.949 0.954
35 6 0.551 0.988 0.954
36 7 0.815 0.44 0.742
37 7 0.06 0.815 0.742
38 7 0.685 0.06 0.742
X-ray density (g/cm cub.) = 1.53
MU (1/cm) = 33.293 Mass attenuation coefficient (cm**2/g) = 21.769
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Al 2.316 6
1.8196 2
1.8284 2
1.8256 4
1.8256 4
1.8256 4
1.8256 4
2 F 3.228 8
2.576 4
2.5853 4
2.576 4
2.5853 4
2.576 4
2.5853 4
2.576 4
2.5853 4
3 O 3.264 4
2.6761 4
2.6761 4
2.6761 4
2.6761 4
4 O ,O 3.264 6
2.5853 2
2.576 2
2.6761 3
2.5987 4
2.5818 4
2.5818 4
5 H ,H 1.632 1
0.8927 3
6 H ,H 1.632 1
0.8617 4
7 H ,H 1.632 1
0.893 4
X-ray diffraction powder data (II), X-Ray W.L. = 1.54056(angs.):
No H K L Theta 2*Theta S LPG MF F I int.
( degree ) *100
1 1 1 0 8.117 16.234 0.092 97.37 4 26.5 580.5
2 2 0 0 11.518 23.037 0.13 47.27 4 41.4 687.9
3 0 0 1 12.19 24.38 0.137 41.98 2 7.9 11.2
4 1 0 1 13.507 27.014 0.152 33.81 8 15.0 129.7
5 1 1 1 14.715 29.43 0.165 28.18 8 19.8 187.3
6 2 2 0 16.403 32.806 0.183 22.31 4 38.1 274.5
7 2 0 1 16.895 33.79 0.189 20.92 8 14.7 76.7
8 1 2 1 17.896 35.792 0.199 18.45 8 9.1 25.7
9 2 1 1 17.896 35.792 0.199 18.45 8 4.5 6.3
10 1 3 0 18.405 36.809 0.205 17.35 4 1.8 0.5
11 3 1 0 18.405 36.809 0.205 17.35 4 30.0 132.2
12 2 2 1 20.647 41.294 0.229 13.45 8 8.8 17.5
13 3 0 1 21.498 42.996 0.238 12.28 8 0.2 0.0
14 1 3 1 22.323 44.646 0.247 11.29 8 1.6 0.5
15 3 1 1 22.323 44.646 0.247 11.29 8 17.8 60.8
16 4 0 0 23.539 47.077 0.259 10.01 4 34.5 100.9
17 2 3 1 24.667 49.334 0.271 9.0 8 0.7 0.1
18 3 2 1 24.667 49.334 0.271 9.0 8 12.1 22.4
19 0 0 2 24.98 49.96 0.274 8.75 2 1.2 0.1
20 3 3 0 25.062 50.123 0.275 8.68 4 20.6 31.2
21 1 0 2 25.718 51.436 0.282 8.18 8 32.0 142.7
22 1 1 2 26.441 52.883 0.289 7.68 8 11.9 18.6
23 2 4 0 26.52 53.04 0.29 7.63 4 31.5 64.4
24 4 2 0 26.52 53.04 0.29 7.63 4 44.0 125.2
25 4 0 1 26.856 53.712 0.293 7.42 8 3.5 1.6
26 1 4 1 27.558 55.117 0.3 6.99 8 0.5 0.0
27 4 1 1 27.558 55.117 0.3 6.99 8 12.3 18.1
28 2 0 2 27.848 55.697 0.303 6.83 8 3.0 1.0
29 3 3 1 28.249 56.498 0.307 6.61 8 12.7 18.0
30 1 2 2 28.534 57.068 0.31 6.46 8 13.9 21.2
31 2 1 2 28.534 57.068 0.31 6.46 8 22.6 56.0
32 2 4 1 29.598 59.197 0.321 5.95 8 3.4 1.1
33 4 2 1 29.598 59.197 0.321 5.95 8 5.2 2.7
34 2 2 2 30.532 61.064 0.33 5.55 8 4.1 1.6
35 1 5 0 30.604 61.207 0.33 5.52 4 19.4 17.7
36 5 1 0 30.604 61.207 0.33 5.52 4 17.2 13.8
37 3 0 2 31.181 62.362 0.336 5.3 8 15.0 20.4
38 1 3 2 31.822 63.644 0.342 5.07 8 8.2 5.8
39 3 1 2 31.822 63.644 0.342 5.07 8 11.1 10.7
40 3 4 1 32.822 65.644 0.352 4.74 8 5.2 2.2
41 4 3 1 32.822 65.644 0.352 4.74 8 7.1 4.0
42 5 0 1 32.822 65.644 0.352 4.74 8 4.6 1.7
43 1 5 1 33.446 66.892 0.358 4.55 8 12.9 12.8
44 5 1 1 33.446 66.892 0.358 4.55 8 10.5 8.5
45 2 3 2 33.705 67.409 0.36 4.48 8 13.3 13.5
46 3 2 2 33.705 67.409 0.36 4.48 8 26.4 52.9
47 4 4 0 34.388 68.776 0.367 4.3 4 19.7 14.2
48 2 5 1 35.285 70.57 0.375 4.08 8 11.5 9.2
49 5 2 1 35.285 70.57 0.375 4.08 8 7.8 4.2
50 4 0 2 35.537 71.075 0.377 4.02 8 2.4 0.4
51 3 5 0 35.604 71.207 0.378 4.01 4 17.3 10.2
52 5 3 0 35.604 71.207 0.378 4.01 4 13.2 5.9
53 1 4 2 36.139 72.278 0.383 3.89 8 15.6 16.1
54 4 1 2 36.139 72.278 0.383 3.89 8 25.2 41.9
55 3 3 2 36.737 73.474 0.388 3.77 8 8.7 4.8
56 6 0 0 36.802 73.604 0.389 3.76 4 17.9 10.2
57 4 4 1 37.083 74.166 0.391 3.7 8 3.7 0.8
58 2 4 2 37.921 75.843 0.399 3.56 8 1.2 0.1
59 4 2 2 37.921 75.843 0.399 3.56 8 0.6 0.0
60 3 5 1 38.264 76.527 0.402 3.5 8 11.2 7.4
61 5 3 1 38.264 76.527 0.402 3.5 8 8.4 4.2
62 2 6 0 39.158 78.315 0.41 3.37 4 30.1 25.9
63 6 2 0 39.158 78.315 0.41 3.37 4 19.8 11.2
64 0 0 3 39.305 78.611 0.411 3.35 2 17.1 4.1
65 6 0 1 39.433 78.866 0.412 3.33 8 3.6 0.7
66 1 0 3 39.887 79.774 0.416 3.27 8 5.4 1.6
67 1 6 1 40.014 80.028 0.417 3.25 8 6.9 2.7
68 6 1 1 40.014 80.028 0.417 3.25 8 0.6 0.0
69 1 1 3 40.466 80.932 0.421 3.2 8 2.6 0.4
70 3 4 2 40.834 81.668 0.424 3.16 8 16.5 14.6
71 4 3 2 40.834 81.668 0.424 3.16 8 18.3 17.9
72 5 0 2 40.834 81.668 0.424 3.16 8 15.7 13.1
73 1 5 2 41.411 82.821 0.429 3.1 8 7.2 2.7
74 5 1 2 41.411 82.821 0.429 3.1 8 7.6 3.0
75 2 0 3 41.62 83.239 0.431 3.07 8 8.1 3.4
76 2 6 1 41.746 83.491 0.432 3.06 8 4.5 1.0
77 6 2 1 41.746 83.491 0.432 3.06 8 1.2 0.1
78 1 2 3 42.194 84.388 0.436 3.02 8 0.3 0.0
79 2 1 3 42.194 84.388 0.436 3.02 8 3.1 0.5
80 4 5 1 42.32 84.64 0.437 3.01 8 1.9 0.2
81 5 4 1 42.32 84.64 0.437 3.01 8 0.3 0.0
82 2 5 2 43.132 86.264 0.444 2.94 8 20.9 21.8
83 5 2 2 43.132 86.264 0.444 2.94 8 18.0 16.2
84 2 2 3 43.912 87.824 0.45 2.89 8 7.6 2.8
85 3 0 3 44.483 88.966 0.455 2.86 8 1.1 0.1
86 3 6 1 44.608 89.216 0.456 2.85 8 7.6 2.8
87 6 3 1 44.608 89.216 0.456 2.85 8 5.1 1.2
88 4 4 2 44.847 89.694 0.458 2.84 8 1.8 0.2
89 1 7 0 44.909 89.819 0.458 2.83 4 10.8 2.8
90 5 5 0 44.909 89.819 0.458 2.83 4 5.1 0.6
91 7 1 0 44.909 89.819 0.458 2.83 4 5.2 0.6
X-ray diffraction powder data (I)...X-Ray wave length = 1.54056 (angs.):
No H K L Theta 2*Theta d I int I int.n. I p.h.n. H(Si)
( degree ) (angstrem) *100 *100
1 1 1 0 8.117 16.234 5.45533 580.5 84.4 84.8 5.6
2 2 0 0 11.518 23.037 3.8575 687.9 100.0 100.0 5.6
3 0 0 1 12.19 24.38 3.648 11.2 1.6 1.6 5.6
4 1 0 1 13.507 27.014 3.29791 129.7 18.9 18.8 5.6
5 1 1 1 14.715 29.43 3.03246 187.3 27.2 27.1 5.6
6 2 2 0 16.403 32.806 2.72766 274.5 39.9 39.6 5.6
7 2 0 1 16.895 33.79 2.6505 76.7 11.1 11.0 5.7
8 1 2 1 17.896 35.792 2.50669 32.0 4.7 4.6 5.7
9 3 1 0 18.405 36.809 2.4397 132.2 19.2 19.0 5.7
10 2 2 1 20.647 41.294 2.18453 17.5 2.5 2.5 5.7
11 3 1 1 22.323 44.646 2.02797 60.8 8.8 8.7 5.7
12 4 0 0 23.539 47.077 1.92875 100.9 14.7 14.3 5.7
13 3 2 1 24.667 49.334 1.84568 22.4 3.3 3.2 5.7
14 3 3 0 25.062 50.123 1.81844 31.2 4.5 4.4 5.7
15 1 0 2 25.718 51.436 1.77507 142.7 20.7 20.2 5.8
16 1 1 2 26.441 52.883 1.72987 18.6 2.7 2.6 5.8
17 4 2 0 26.52 53.04 1.72513 189.6 27.6 26.8 5.8
18 4 1 1 27.558 55.117 1.66492 18.1 2.6 2.5 5.8
19 3 3 1 28.249 56.498 1.62746 18.0 2.6 2.5 5.8
20 2 1 2 28.534 57.068 1.61253 77.2 11.2 10.8 5.8
21 1 5 0 30.604 61.207 1.51304 31.5 4.6 4.4 5.8
22 3 0 2 31.181 62.362 1.48777 20.4 3.0 2.8 5.8
23 3 1 2 31.822 63.644 1.46086 16.5 2.4 2.3 5.9
24 4 3 1 32.822 65.644 1.42111 7.9 1.2 1.1 5.9
25 1 5 1 33.446 66.892 1.39759 21.3 3.1 2.9 5.9
26 3 2 2 33.705 67.409 1.38811 66.4 9.6 9.2 5.9
27 4 4 0 34.388 68.776 1.36383 14.2 2.1 2.0 5.9
28 2 5 1 35.285 70.57 1.33349 13.4 1.9 1.8 5.9
29 3 5 0 35.604 71.207 1.32311 16.1 2.3 2.2 5.9
30 4 1 2 36.139 72.278 1.30612 58.0 8.4 7.9 5.9
31 6 0 0 36.802 73.604 1.28583 10.2 1.5 1.4 6.0
32 3 5 1 38.264 76.527 1.24383 11.6 1.7 1.6 6.0
33 2 6 0 39.158 78.315 1.21985 37.2 5.4 5.0 6.0
34 4 3 2 40.834 81.668 1.17803 45.7 6.6 6.1 6.1
35 2 5 2 43.132 86.264 1.12666 38.0 5.5 5.0 6.1
Reference:
Chichagov A.V. et al.
Information-Calculating System on Crystal Structure Data of Minerals
(MINCRYST)
- Kristallographiya, v.35, n.3, 1990, p.610-616 (in Russian)
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